data_8W9 # _chem_comp.id 8W9 _chem_comp.name "5-(aminomethyl)-1,3-dimethyl-benzimidazol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H13 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-10-13 _chem_comp.pdbx_modified_date 2018-04-27 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 191.230 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8W9 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5YJ8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 8W9 C4 C1 C 0 1 Y N N -5.245 10.518 4.184 -0.105 -0.492 0.116 C4 8W9 1 8W9 C5 C2 C 0 1 Y N N -5.815 11.325 3.274 -0.442 0.861 0.050 C5 8W9 2 8W9 C6 C3 C 0 1 Y N N -5.152 11.785 2.209 0.554 1.824 0.108 C6 8W9 3 8W9 C11 C4 C 0 1 Y N N -3.243 10.581 2.926 2.208 0.099 0.300 C11 8W9 4 8W9 C8 C5 C 0 1 Y N N -3.976 10.133 4.025 1.223 -0.867 0.245 C8 8W9 5 8W9 C9 C6 C 0 1 N N N -6.013 9.396 6.336 -1.425 -2.667 0.065 C9 8W9 6 8W9 C10 C7 C 0 1 N N N -7.995 12.427 2.888 -2.624 2.152 -0.171 C10 8W9 7 8W9 C12 C8 C 0 1 Y N N -3.835 11.418 1.999 1.875 1.441 0.231 C12 8W9 8 8W9 N2 N1 N 0 1 N N N -6.168 10.244 5.121 -1.297 -1.208 0.035 N2 8W9 9 8W9 N3 N2 N 0 1 N N N -7.067 11.562 3.654 -1.829 0.926 -0.069 N3 8W9 10 8W9 C1 C9 C 0 1 N N N -7.279 10.900 4.782 -2.313 -0.331 -0.075 C1 8W9 11 8W9 O7 O1 O 0 1 N N N -8.349 10.906 5.405 -3.489 -0.628 -0.167 O7 8W9 12 8W9 C15 C10 C 0 1 N N N -1.919 10.197 2.738 3.652 -0.309 0.440 C15 8W9 13 8W9 N14 N3 N 0 1 N N N -1.011 11.334 2.976 4.242 -0.485 -0.894 N14 8W9 14 8W9 H1 H1 H 0 1 N N N -5.645 12.445 1.511 0.297 2.872 0.057 H1 8W9 15 8W9 H2 H2 H 0 1 N N N -3.517 9.475 4.748 1.487 -1.913 0.299 H2 8W9 16 8W9 H3 H3 H 0 1 N N N -6.961 9.378 6.894 -1.544 -3.000 1.097 H3 8W9 17 8W9 H4 H4 H 0 1 N N N -5.744 8.372 6.037 -2.296 -2.968 -0.516 H4 8W9 18 8W9 H5 H5 H 0 1 N N N -5.219 9.812 6.974 -0.529 -3.119 -0.361 H5 8W9 19 8W9 H6 H6 H 0 1 N N N -8.967 12.468 3.401 -2.735 2.427 -1.220 H6 8W9 20 8W9 H7 H7 H 0 1 N N N -7.576 13.441 2.816 -3.609 1.983 0.266 H7 8W9 21 8W9 H8 H8 H 0 1 N N N -8.131 12.014 1.877 -2.122 2.957 0.365 H8 8W9 22 8W9 H9 H9 H 0 1 N N N -3.287 11.774 1.139 2.650 2.191 0.276 H9 8W9 23 8W9 H10 H10 H 0 1 N N N -1.675 9.386 3.440 4.198 0.466 0.979 H10 8W9 24 8W9 H11 H11 H 0 1 N N N -1.789 9.840 1.706 3.713 -1.247 0.991 H11 8W9 25 8W9 H12 H12 H 0 1 N N N -0.065 11.041 2.837 4.140 0.352 -1.448 H12 8W9 26 8W9 H13 H13 H 0 1 N N N -1.228 12.073 2.338 5.211 -0.759 -0.828 H13 8W9 27 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 8W9 C12 C6 DOUB Y N 1 8W9 C12 C11 SING Y N 2 8W9 C6 C5 SING Y N 3 8W9 C15 C11 SING N N 4 8W9 C15 N14 SING N N 5 8W9 C10 N3 SING N N 6 8W9 C11 C8 DOUB Y N 7 8W9 C5 N3 SING N N 8 8W9 C5 C4 DOUB Y N 9 8W9 N3 C1 SING N N 10 8W9 C8 C4 SING Y N 11 8W9 C4 N2 SING N N 12 8W9 C1 N2 SING N N 13 8W9 C1 O7 DOUB N N 14 8W9 N2 C9 SING N N 15 8W9 C6 H1 SING N N 16 8W9 C8 H2 SING N N 17 8W9 C9 H3 SING N N 18 8W9 C9 H4 SING N N 19 8W9 C9 H5 SING N N 20 8W9 C10 H6 SING N N 21 8W9 C10 H7 SING N N 22 8W9 C10 H8 SING N N 23 8W9 C12 H9 SING N N 24 8W9 C15 H10 SING N N 25 8W9 C15 H11 SING N N 26 8W9 N14 H12 SING N N 27 8W9 N14 H13 SING N N 28 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 8W9 InChI InChI 1.03 "InChI=1S/C10H13N3O/c1-12-8-4-3-7(6-11)5-9(8)13(2)10(12)14/h3-5H,6,11H2,1-2H3" 8W9 InChIKey InChI 1.03 GDVGETHSXBLPHM-UHFFFAOYSA-N 8W9 SMILES_CANONICAL CACTVS 3.385 "CN1C(=O)N(C)c2cc(CN)ccc12" 8W9 SMILES CACTVS 3.385 "CN1C(=O)N(C)c2cc(CN)ccc12" 8W9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1c2ccc(cc2N(C1=O)C)CN" 8W9 SMILES "OpenEye OEToolkits" 2.0.6 "CN1c2ccc(cc2N(C1=O)C)CN" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 8W9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(aminomethyl)-1,3-dimethyl-benzimidazol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8W9 "Create component" 2017-10-13 PDBJ 8W9 "Initial release" 2018-05-02 RCSB #